MaterSim / PyXtal_FFLinks
Machine Learning Interatomic Potential Predictions
☆90Updated last year
Alternatives and similar repositories for PyXtal_FF
Users that are interested in PyXtal_FF are comparing it to the libraries listed below
Sorting:
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- ☆59Updated 7 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- ☆108Updated 2 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆80Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Generating Deep Potential with Python☆67Updated last week
- Atomic interaction potentials based on artificial neural networks☆119Updated 3 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆133Updated last week
- A... M... L...☆50Updated 3 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 10 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆62Updated 2 years ago
- Python Cp2k interface☆95Updated 3 years ago
- Constant potential method in LAMMPS☆50Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆122Updated this week
- ☆56Updated 4 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- ☆87Updated 7 months ago
- Metadynamics code on the G-space.☆15Updated 3 years ago
- Defect structure-searching employing chemically-guided bond distortions☆94Updated last week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆168Updated last week
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- Automatic generation of crystal structure descriptions.☆121Updated this week
- ☆68Updated 4 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago